2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid

C24H27Cl2NO3 — CID 56591326

IUPAC2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid
SMILESCCC(CC)N1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H27Cl2NO3/c1-3-20(4-2)27-23(15-8-10-18(25)11-9-15)21(16-6-5-7-19(26)12-16)13-17(24(27)30)14-22(28)29/h5-12,17,20-21,23H,3-4,13-14H2,1-2H3,(H,28,29)/t17-,21+,23+/m0/s1
InChIKeyNEHSRPWWVHXPHX-AMHTUMDSSA-N
MW448.39 g/mol
LogP6.33
Rot. Bonds7

About 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid (PubChem CID 56591326) has the molecular formula C24H27Cl2NO3 and a molecular weight of 448.39 g/mol. Its IUPAC name is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid
PubChem CID56591326
Molecular FormulaC24H27Cl2NO3
Molecular Weight448.39 g/mol
Exact Mass447.14
IUPAC Name2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid
SMILESCCC(CC)N1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H27Cl2NO3/c1-3-20(4-2)27-23(15-8-10-18(25)11-9-15)21(16-6-5-7-19(26)12-16)13-17(24(27)30)14-22(28)29/h5-12,17,20-21,23H,3-4,13-14H2,1-2H3,(H,28,29)/t17-,21+,23+/m0/s1
InChIKeyNEHSRPWWVHXPHX-AMHTUMDSSA-N
XLogP6.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid (CID 56591326) is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid is CCC(CC)N1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid?
The InChIKey is NEHSRPWWVHXPHX-AMHTUMDSSA-N. The full InChI is InChI=1S/C24H27Cl2NO3/c1-3-20(4-2)27-23(15-8-10-18(25)11-9-15)21(16-6-5-7-19(26)12-16)13-17(24(27)30)14-22(28)29/h5-12,17,20-21,23H,3-4,13-14H2,1-2H3,(H,28,29)/t17-,21+,23+/m0/s1.
What are the key properties of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid?
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid has a molecular weight of 448.39 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 56591326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).